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Table 7 HPTML Data set vs. heuristics correlation matrix

From: MATEO: intermolecular α-amidoalkylation theoretical enantioselectivity optimization. Online tool for selection and design of chiral catalysts and products

 

HPTML

 

eeR(%)qcalc

 

Modelsa

 

OD

OMCD

MCD

OD

MCD

Heuristic

Data

eeR(%)qobs

 

H1

 

H2

 

H1

OD

0.90

1.00

    
 

ODMC

0.98

0.92

1.00

   
 

MC

0.99

0.90

0.98

1.00

  

H2

ODMC

0.80

0.84

0.81

0.80

1.00

 
 

MC

0.81

0.84

0.81

0.81

1.00

1.00

  1. aOD Original Data, MC Monte Carlo, ODMC OD + MC enriched dataset